N-[1-[3-(4-chlorophenoxy)propyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide

C25H30ClN3O3 — CID 55947794

IUPACN-[1-[3-(4-chlorophenoxy)propyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N(C)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN3O3/c1-17(2)24(30)28-23(15-18-16-27-22-8-5-4-7-21(18)22)25(31)29(3)13-6-14-32-20-11-9-19(26)10-12-20/h4-5,7-12,16-17,23,27H,6,13-15H2,1-3H3,(H,28,30)
InChIKeyPYSRMCPFWRVSAT-UHFFFAOYSA-N
MW455.99 g/mol
LogP4.43
Rot. Bonds10

About N-[1-[3-(4-chlorophenoxy)propyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide

N-[1-[3-(4-chlorophenoxy)propyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 55947794) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenoxy)propyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenoxy)propyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID55947794
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC NameN-[1-[3-(4-chlorophenoxy)propyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N(C)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN3O3/c1-17(2)24(30)28-23(15-18-16-27-22-8-5-4-7-21(18)22)25(31)29(3)13-6-14-32-20-11-9-19(26)10-12-20/h4-5,7-12,16-17,23,27H,6,13-15H2,1-3H3,(H,28,30)
InChIKeyPYSRMCPFWRVSAT-UHFFFAOYSA-N
XLogP4.43
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[2-(dimethylamino)-2-oxoethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55651213
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
2-(4-chlorophenoxy)-N-(1H-indol-3-ylmethyl)-N-methylacetamide
CID 110733008
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971
N-[1-(3-hydroxybutylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 111433482
2-acetamido-3-(1H-indol-3-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 4919452
N-[3-(1H-indol-3-yl)-1-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55650442
N-[(2S)-1-[2-(2-fluorophenoxy)ethyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 24552173
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384
N-[3-(1H-indol-3-yl)-1-oxo-1-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]propan-2-yl]-2-methylpropanamide
CID 55958924
methyl 2-[(2,4-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3111811

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenoxy)propyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The IUPAC name of N-[1-[3-(4-chlorophenoxy)propyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide (CID 55947794) is N-[1-[3-(4-chlorophenoxy)propyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenoxy)propyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[1-[3-(4-chlorophenoxy)propyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide is CC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N(C)CCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[1-[3-(4-chlorophenoxy)propyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is PYSRMCPFWRVSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-17(2)24(30)28-23(15-18-16-27-22-8-5-4-7-21(18)22)25(31)29(3)13-6-14-32-20-11-9-19(26)10-12-20/h4-5,7-12,16-17,23,27H,6,13-15H2,1-3H3,(H,28,30).
What are the key properties of N-[1-[3-(4-chlorophenoxy)propyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?
N-[1-[3-(4-chlorophenoxy)propyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 455.99 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenoxy)propyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 55947794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).